3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline

C14H22N2O2S2 — CID 107452627

IUPAC3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H22N2O2S2/c1-11-4-5-12(15)10-13(11)20(17,18)16-7-6-14(2,3)19-9-8-16/h4-5,10H,6-9,15H2,1-3H3
InChIKeyMNXDPYJAGTYRLB-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.48
Rot. Bonds2

About 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline (PubChem CID 107452627) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
PubChem CID107452627
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H22N2O2S2/c1-11-4-5-12(15)10-13(11)20(17,18)16-7-6-14(2,3)19-9-8-16/h4-5,10H,6-9,15H2,1-3H3
InChIKeyMNXDPYJAGTYRLB-UHFFFAOYSA-N
XLogP2.48
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline
CID 107452644
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362
3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 138986657
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline
CID 107452666
4-(5-bromo-2-methylphenyl)sulfonyl-2,2-dimethylthiomorpholine
CID 113252457
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 107453716
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline
CID 107452671
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
1-(5-amino-2,3-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096527
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
CID 107457241
4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107459952
[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
CID 107459902

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline?
The IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline (CID 107452627) is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline.
What is the SMILES notation for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline?
The canonical SMILES for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline is Cc1ccc(N)cc1S(=O)(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline?
The InChIKey is MNXDPYJAGTYRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-11-4-5-12(15)10-13(11)20(17,18)16-7-6-14(2,3)19-9-8-16/h4-5,10H,6-9,15H2,1-3H3.
What are the key properties of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline?
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline has a molecular weight of 314.48 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline is sourced from PubChem (CID 107452627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).